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Physical Properties of CsSnM_3 (M = Cl, Br, I): A First Principle Study

100%

Hayatullah, Murtaza G., Muhammad S., Naeem S., Khalid M., Manzar A.

Acta Physica Polonica A

2013

vol. 124

issue 1

102-107

First principle calculations are carried out to investigate the structural, electronic and optical properties of cubic perovskites CsSnM_3 (M = Cl, Br, I). The theoretically calculated lattice constants are found to be in good agreement with the experimentally measured values as compared to previous calculations. It is found that these perovskites are direct band gap semiconductors. The electrons densities reveal strong ionic bonding between Cs and halide cations while strong covalent bonding between Sn and halide cations. Optical properties of these compounds like real and imaginary parts of the dielectric functions, refractive indices, extinction coefficients, reflectivities, optical conductivities and absorption coefficients are calculated. The direct band gap nature and high absorption power of these compounds in the infrared, visible and ultraviolet energy range predicts that these perovskites can be used in optical and optoelectronic devices working in this range of the spectrum.

Structural, Chemical Bonding, Electronic and Magnetic Properties of XY_{3} (X = Al, Ga and Y = V, Nb, Cr, Mo) Compounds

84%

Hafeez R., Murtaza G., Khenata R., Wong K., Naeem S., Khalid M., Alahmed Z., Bin Omran S.

Acta Physica Polonica A

2015

vol. 127

issue 3

770-779

The metallic behavior of the band gap of intermetallic compounds has large applications in superconductivity, nickel-metal hydrides batteries, semiconductors, and heating materials. The presence of transition elements makes them more attractive for magnetic applications. In this work we studied the structural, electronic, chemical bonding, and magnetic properties of binary intermetallic compounds XY_3 (X = Al, Ga and Y = V, Nb, Cr, Mo). These compounds were investigated by using full potential linearized augmented plane wave plus local orbitals method. The exchange correlation potential of generalized gradient is used. Our calculated lattice constants are in good agreement with experimental values. The band structures of these compounds are purely overlapping across the Fermi level. The bonding is mainly covalent in these compounds. The density of states of the compounds shows that the major contribution arises from d-states of anions. The investigation carried out shows that the most of these compounds have ferromagnetic nature, while few are diamagnetic. On the basis of this study it is expected that these compounds can be used as a best moulds for future study on similar compounds.

Ab Initio Study of the Mechanical, Thermal and Optoelectronic Properties of the Cubic CsBaF₃

84%

Harmel M., Khachai H., Haddou A., Khenata R., Murtaza G., Abbar B., Bin Omran S., Khalfa M.

Acta Physica Polonica A

2015

vol. 128

issue 1

34-42

We have investigated the structural, elastic, electronic, optical and thermal properties of CsBaF₃ perovskite using the full-potential linearized augmented plane wave method within the generalized gradient approximation and the local density approximation. Moreover, the modified Becke-Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared with the available theoretical data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are obtained for the first time. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density. The contribution of the different bands was analyzed from the total and partial density of states curves. The different interband transitions have been determined from the imaginary part of the dielectric function. The thermal effect on the volume, bulk modulus, heat capacities C_V and the Debye temperature was predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account.

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3 Acta Physica Polonica A

2 2015

1 2013

3 Murtaza G.

2 Bin Omran S.

2 Khalid M.

2 Khenata R.

2 Naeem S.

1 Abbar B.

1 Alahmed Z.

1 Haddou A.

1 Hafeez R.

1 Harmel M.

1 Hayatullah

1 Khachai H.

1 Khalfa M.

1 Manzar A.

1 Muhammad S.

1 Wong K.

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Physical Properties of CsSnM_3 (M = Cl, Br, I): A First Principle Study

Structural, Chemical Bonding, Electronic and Magnetic Properties of XY_{3} (X = Al, Ga and Y = V, Nb, Cr, Mo) Compounds

Ab Initio Study of the Mechanical, Thermal and Optoelectronic Properties of the Cubic CsBaF₃